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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 21:33:05 UTC

Update Date

2022-03-07 02:54:55 UTC

HMDB ID

HMDB0036414

Secondary Accession Numbers

HMDB36414

Metabolite Identification

Common Name

Anabsin

Description

Anabsin belongs to the class of organic compounds known as sesterterpenoids. These are terpenes composed of five consecutive isoprene units. Anabsin is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv0541 06291323272D          

 42 49  0  0  0  0            999 V2000
   -3.8111   -5.4939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4561   -6.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4561   -6.8332    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8111   -7.3477    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0068   -7.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0067   -5.6775    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1235   -7.3182    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8686   -8.1028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0436   -8.1028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6488   -6.4208    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3937   -7.7161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8508   -6.4967    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1833   -6.0117    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6792   -7.3036    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7708   -7.2813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5159   -6.4967    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2274   -6.1387    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1542   -7.3009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9707   -6.4967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6399   -7.9460    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1851   -7.9460    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5596   -8.6810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0238   -9.2644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7588   -8.8899    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3535   -8.7702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1053  -10.0792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9081   -7.0633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4924   -5.0325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2203   -4.8806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4800   -8.5366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2274   -5.3137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4878   -9.2760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0564   -6.8688    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4689   -5.5992    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5006   -7.1063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5814   -6.6760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1746   -5.6919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8508   -5.6717    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6792   -8.1286    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1833   -5.1867    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1733   -4.8290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2304   -6.9092    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  0  0  0  0
  4  5  1  0  0  0  0
 10  6  1  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  6  0  0  0
  3  4  1  0  0  0  0
  4  9  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5 11  2  0  0  0  0
 14 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10  5  1  0  0  0  0
 13 12  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 12 14  1  0  0  0  0
 17 16  1  0  0  0  0
 16 15  1  0  0  0  0
 15 21  1  0  0  0  0
 20 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 17  1  0  0  0  0
 21 22  1  6  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 20 24  1  1  0  0  0
 20 21  1  0  0  0  0
  8 25  2  0  0  0  0
 23 26  2  0  0  0  0
  7 27  1  1  0  0  0
  6 28  1  1  0  0  0
  6 29  1  6  0  0  0
 11 30  1  0  0  0  0
 17 31  1  6  0  0  0
 17 36  1  1  0  0  0
 24 32  1  6  0  0  0
 15 33  1  0  0  0  0
 13 34  1  0  0  0  0
 34 33  1  0  0  0  0
 33 35  1  6  0  0  0
 33 36  1  0  0  0  0
 10 37  1  1  0  0  0
 12 38  1  6  0  0  0
 14 39  1  6  0  0  0
 13 40  1  1  0  0  0
 34 41  1  1  0  0  0
 16 42  1  6  0  0  0
M  END

HMDB0036414
     RDKit          3D
Anabsin
 77 84  0  0  0  0  0  0  0  0999 V2000
   -0.4355   -2.4265    0.6987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6610   -1.1422   -0.0291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8406   -0.5458   -0.2927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1678   -1.0436    0.1819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1915   -1.1700    1.6145 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4891   -1.0849    2.0488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8452   -1.2731    3.2012 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3833   -0.7450    0.8793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4815    0.2312    1.2649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3657   -0.1545   -0.0943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7855   -0.1950   -1.5563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9935    0.7843   -2.4217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4629    0.5771   -2.5549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9820    1.6495   -3.5580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2362   -0.6994   -3.1567 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7020    0.6768   -1.1899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1632    0.8063   -1.3188 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5103    1.9680   -0.5613 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1395    1.9189    0.9376 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1089    3.1976    1.5441 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2763    1.0270    1.4618 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9284    0.3551    2.7768 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4364    1.8935    1.6716 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9151    2.2688    0.3636 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    3.7909    0.1589 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4184    1.9430    0.2371 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8869    0.5451    0.6135 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1495   -0.5417   -0.1461 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8343   -1.9059   -0.0725 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9298   -2.0831   -1.1102 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6680   -2.8266   -0.3170 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7280   -3.9910   -0.6788 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5058   -2.1584   -0.0480 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7985   -0.8473    0.4752 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6577    0.1604    0.2056 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4889   -0.4257   -0.6621 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9984    1.4662   -0.5668 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0184   -3.1613    0.0258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3597   -2.8719    1.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2310   -2.2842    1.5528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3268   -2.0475   -0.2376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8121   -1.6780    0.4947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0709    1.1368    1.7251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1609   -0.2229    1.9944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0724    0.5271    0.3929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1590    0.8805    0.2144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7030   -1.2098   -1.9639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8442    0.0803   -1.6372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1861    1.8027   -2.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4432    0.7289   -3.4231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6295    1.6779   -4.4431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9811    2.6474   -3.1075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9852    1.4318   -3.9523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7086   -0.7232   -4.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0846    1.5663   -0.6740 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1634    0.8457   -2.3623 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3528    2.9372   -1.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8370    1.4740    1.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5681    3.7213    1.0827 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7080    1.1113    3.5396 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0538   -0.2930    2.6919 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7639   -0.2278    3.1740 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1873    4.0819   -0.8267 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7939    4.1810    0.2434 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3859    4.3224    0.9240 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7417    2.1543   -0.7913 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9837    2.6306    0.8816 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9607    0.4855    0.3979 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7881    0.3990    1.6964 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0358   -0.2702   -1.2043 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2195   -2.1073    0.9342 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5418   -1.9658   -2.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3645   -3.0863   -1.0432 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7348   -1.3567   -0.9642 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9078   -0.9979    1.5542 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8922   -1.0507   -1.4705 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3920    1.3333   -1.5798 H   0  0  0  0  0  0  0  0  0  0  0  0
 23 21  1  0
 23 24  1  0
 33 34  1  0
 33 31  1  0
 20 19  1  0
 20 59  1  0
 15 13  1  0
 15 54  1  0
  5  4  1  0
  5  6  1  0
 32 31  2  0
  7  6  2  0
 35 37  1  0
 35 21  1  0
 35 36  1  0
 35 34  1  0
 37 18  1  0
 37 24  1  0
 37 77  1  0
 18 17  1  0
 18 19  1  0
 18 57  1  0
 21 19  1  0
 21 22  1  0
 36 17  1  0
 36  2  1  0
 36 76  1  0
 17 16  1  0
 17 56  1  0
 19 58  1  0
 24 26  1  0
 24 25  1  0
 34 28  1  0
 34 75  1  0
 16  3  1  0
 16 13  1  0
 16 55  1  0
  2  3  2  0
  2  1  1  0
 28 27  1  0
 28 29  1  0
 28 70  1  0
 26 27  1  0
 26 66  1  0
 26 67  1  0
  3  4  1  0
 22 60  1  0
 22 61  1  0
 22 62  1  0
 27 68  1  0
 27 69  1  0
 25 63  1  0
 25 64  1  0
 25 65  1  0
 13 12  1  0
 13 14  1  0
 29 31  1  0
 29 30  1  0
 29 71  1  0
  4 10  1  0
  4 41  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
 12 11  1  0
 12 49  1  0
 12 50  1  0
 10 11  1  0
 10  8  1  0
 10 46  1  0
 11 47  1  0
 11 48  1  0
 14 51  1  0
 14 52  1  0
 14 53  1  0
 30 72  1  0
 30 73  1  0
 30 74  1  0
  8  6  1  0
  8  9  1  0
  8 42  1  0
  9 43  1  0
  9 44  1  0
  9 45  1  0
M  END


  Mrv0541 06291323272D          

 42 49  0  0  0  0            999 V2000
   -3.8111   -5.4939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4561   -6.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4561   -6.8332    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8111   -7.3477    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0068   -7.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0067   -5.6775    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1235   -7.3182    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8686   -8.1028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0436   -8.1028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6488   -6.4208    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3937   -7.7161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8508   -6.4967    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -1.6792   -7.3036    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7708   -7.2813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6399   -7.9460    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1851   -7.9460    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5596   -8.6810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0238   -9.2644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7588   -8.8899    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3535   -8.7702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1053  -10.0792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9081   -7.0633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4924   -5.0325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2203   -4.8806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4800   -8.5366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2274   -5.3137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4878   -9.2760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0564   -6.8688    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.5006   -7.1063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5814   -6.6760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1746   -5.6919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8508   -5.6717    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6792   -8.1286    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1833   -5.1867    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1733   -4.8290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2304   -6.9092    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  0  0  0  0
  4  5  1  0  0  0  0
 10  6  1  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  6  0  0  0
  3  4  1  0  0  0  0
  4  9  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5 11  2  0  0  0  0
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 10 12  1  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0036414

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@]12[C@@H](O)[C@@]3(C)O[C@]4(C)CC[C@H]5[C@H](C)C(=O)O[C@@H]5C3([C@@]3([H])C(C)=C5[C@H]6OC(=O)[C@@H](C)[C@@H]6CC[C@](C)(O)[C@]5([H])[C@@]13[H])[C@@]24[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H40O7/c1-11-14-7-9-27(4,34)20-16(21(14)35-25(11)32)13(3)19-17(20)18-22-28(5)10-8-15-12(2)26(33)36-24(15)30(19,22)29(6,37-28)23(18)31/h11-12,14-15,17-24,31,34H,7-10H2,1-6H3/t11-,12-,14-,15-,17-,18-,19-,20-,21-,22-,23+,24-,27-,28-,29+,30?/m0/s1

> <INCHI_KEY>
OVZIMEDUADJHPN-ADWZNWIFSA-N

> <FORMULA>
C30H40O7

> <MOLECULAR_WEIGHT>
512.6344

> <EXACT_MASS>
512.277403634

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
41.09083832477988

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,5S,8S,9S,12S,13R,14R,15S,16R,17S,19R,22S,23S,26S,27R)-12,16-dihydroxy-3,8,12,17,19,23-hexamethyl-6,18,25-trioxaoctacyclo[13.11.1.0¹,¹⁷.0²,¹⁴.0⁴,¹³.0⁵,⁹.0¹⁹,²⁷.0²²,²⁶]heptacos-3-ene-7,24-dione

> <ALOGPS_LOGP>
2.88

> <JCHEM_LOGP>
1.7169181180000002

> <ALOGPS_LOGS>
-3.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.7492269942522

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.69936802933685

> <JCHEM_PKA_STRONGEST_BASIC>
-2.928369741001383

> <JCHEM_POLAR_SURFACE_AREA>
102.29

> <JCHEM_REFRACTIVITY>
132.51160000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.59e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,5S,8S,9S,12S,13R,14R,15S,16R,17S,19R,22S,23S,26S,27R)-12,16-dihydroxy-3,8,12,17,19,23-hexamethyl-6,18,25-trioxaoctacyclo[13.11.1.0¹,¹⁷.0²,¹⁴.0⁴,¹³.0⁵,⁹.0¹⁹,²⁷.0²²,²⁶]heptacos-3-ene-7,24-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0036414
     RDKit          3D
Anabsin
 77 84  0  0  0  0  0  0  0  0999 V2000
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M  END

HEADER    PROTEIN                                 29-JUN-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-JUN-13         0                                  
HETATM    1  C   UNK     0      -7.114 -10.255   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.318 -11.215   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.318 -12.755   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -7.114 -13.716   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.613 -13.373   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.613 -10.598   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -9.564 -13.661   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -9.088 -15.125   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -7.548 -15.125   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -4.944 -11.985   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.468 -14.403   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.455 -12.127   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.209 -11.222   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.135 -13.633   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.439 -13.592   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.963 -12.127   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.424 -11.459   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.155 -13.628   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.812 -12.127   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.194 -14.833   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.346 -14.833   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -1.045 -16.205   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       0.044 -17.294   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.416 -16.594   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -9.993 -16.371   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -0.197 -18.815   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0     -11.028 -13.185   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -4.652  -9.394   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -6.011  -9.110   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -4.629 -15.935   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.424  -9.919   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.777 -17.315   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.105 -12.822   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.875 -10.452   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.934 -13.265   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       1.085 -12.462   0.000  0.00  0.00           O+0
HETATM   37  H   UNK     0      -4.059 -10.625   0.000  0.00  0.00           H+0
HETATM   38  H   UNK     0      -3.455 -10.587   0.000  0.00  0.00           H+0
HETATM   39  H   UNK     0      -3.135 -15.173   0.000  0.00  0.00           H+0
HETATM   40  H   UNK     0      -2.209  -9.682   0.000  0.00  0.00           H+0
HETATM   41  O   UNK     0      -0.323  -9.014   0.000  0.00  0.00           O+0
HETATM   42  H   UNK     0      -2.297 -12.897   0.000  0.00  0.00           H+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    7    4                                                  
CONECT    4    5    3    9                                                  
CONECT    5    4   11   10                                                  
CONECT    6   10    1   28   29                                             
CONECT    7    3    8   27                                                  
CONECT    8    7    9   25                                                  
CONECT    9    4    8                                                       
CONECT   10    6   12    5   37                                             
CONECT   11    5   14   30                                                  
CONECT   12   10   13   14   38                                             
CONECT   13   12   16   34   40                                             
CONECT   14   11   15   12   39                                             
CONECT   15   14   16   21   33                                             
CONECT   16   13   17   15   42                                             
CONECT   17   16   19   31   36                                             
CONECT   18   20   19                                                       
CONECT   19   18   17                                                       
CONECT   20   18   24   21                                                  
CONECT   21   15   22   20                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   26                                                  
CONECT   24   23   20   32                                                  
CONECT   25    8                                                            
CONECT   26   23                                                            
CONECT   27    7                                                            
CONECT   28    6                                                            
CONECT   29    6                                                            
CONECT   30   11                                                            
CONECT   31   17                                                            
CONECT   32   24                                                            
CONECT   33   15   34   35   36                                             
CONECT   34   13   33   41                                                  
CONECT   35   33                                                            
CONECT   36   17   33                                                       
CONECT   37   10                                                            
CONECT   38   12                                                            
CONECT   39   14                                                            
CONECT   40   13                                                            
CONECT   41   34                                                            
CONECT   42   16                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   98    0
END

COMPND    HMDB0036414
HETATM    1  C1  UNL     1      -0.435  -2.426   0.699  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.661  -1.142  -0.029  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.841  -0.546  -0.293  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.168  -1.044   0.182  1.00  0.00           C  
HETATM    5  O1  UNL     1      -3.192  -1.170   1.615  1.00  0.00           O  
HETATM    6  C5  UNL     1      -4.489  -1.085   2.049  1.00  0.00           C  
HETATM    7  O2  UNL     1      -4.845  -1.273   3.201  1.00  0.00           O  
HETATM    8  C6  UNL     1      -5.383  -0.745   0.879  1.00  0.00           C  
HETATM    9  C7  UNL     1      -6.481   0.231   1.265  1.00  0.00           C  
HETATM   10  C8  UNL     1      -4.366  -0.154  -0.094  1.00  0.00           C  
HETATM   11  C9  UNL     1      -4.785  -0.195  -1.556  1.00  0.00           C  
HETATM   12  C10 UNL     1      -3.994   0.784  -2.422  1.00  0.00           C  
HETATM   13  C11 UNL     1      -2.463   0.577  -2.555  1.00  0.00           C  
HETATM   14  C12 UNL     1      -1.982   1.649  -3.558  1.00  0.00           C  
HETATM   15  O3  UNL     1      -2.236  -0.699  -3.157  1.00  0.00           O  
HETATM   16  C13 UNL     1      -1.702   0.677  -1.190  1.00  0.00           C  
HETATM   17  C14 UNL     1      -0.163   0.806  -1.319  1.00  0.00           C  
HETATM   18  C15 UNL     1       0.510   1.968  -0.561  1.00  0.00           C  
HETATM   19  C16 UNL     1       0.140   1.919   0.938  1.00  0.00           C  
HETATM   20  O4  UNL     1       0.109   3.198   1.544  1.00  0.00           O  
HETATM   21  C17 UNL     1       1.276   1.027   1.462  1.00  0.00           C  
HETATM   22  C18 UNL     1       0.928   0.355   2.777  1.00  0.00           C  
HETATM   23  O5  UNL     1       2.436   1.893   1.672  1.00  0.00           O  
HETATM   24  C19 UNL     1       2.915   2.269   0.364  1.00  0.00           C  
HETATM   25  C20 UNL     1       2.808   3.791   0.159  1.00  0.00           C  
HETATM   26  C21 UNL     1       4.418   1.943   0.237  1.00  0.00           C  
HETATM   27  C22 UNL     1       4.887   0.545   0.614  1.00  0.00           C  
HETATM   28  C23 UNL     1       4.149  -0.542  -0.146  1.00  0.00           C  
HETATM   29  C24 UNL     1       4.834  -1.906  -0.072  1.00  0.00           C  
HETATM   30  C25 UNL     1       5.930  -2.083  -1.110  1.00  0.00           C  
HETATM   31  C26 UNL     1       3.668  -2.827  -0.317  1.00  0.00           C  
HETATM   32  O6  UNL     1       3.728  -3.991  -0.679  1.00  0.00           O  
HETATM   33  O7  UNL     1       2.506  -2.158  -0.048  1.00  0.00           O  
HETATM   34  C27 UNL     1       2.799  -0.847   0.475  1.00  0.00           C  
HETATM   35  C28 UNL     1       1.658   0.160   0.206  1.00  0.00           C  
HETATM   36  C29 UNL     1       0.489  -0.426  -0.662  1.00  0.00           C  
HETATM   37  C30 UNL     1       1.998   1.466  -0.567  1.00  0.00           C  
HETATM   38  H1  UNL     1       0.018  -3.161   0.026  1.00  0.00           H  
HETATM   39  H2  UNL     1      -1.360  -2.872   1.075  1.00  0.00           H  
HETATM   40  H3  UNL     1       0.231  -2.284   1.553  1.00  0.00           H  
HETATM   41  H4  UNL     1      -3.327  -2.047  -0.238  1.00  0.00           H  
HETATM   42  H5  UNL     1      -5.812  -1.678   0.495  1.00  0.00           H  
HETATM   43  H6  UNL     1      -6.071   1.137   1.725  1.00  0.00           H  
HETATM   44  H7  UNL     1      -7.161  -0.223   1.994  1.00  0.00           H  
HETATM   45  H8  UNL     1      -7.072   0.527   0.393  1.00  0.00           H  
HETATM   46  H9  UNL     1      -4.159   0.880   0.214  1.00  0.00           H  
HETATM   47  H10 UNL     1      -4.703  -1.210  -1.964  1.00  0.00           H  
HETATM   48  H11 UNL     1      -5.844   0.080  -1.637  1.00  0.00           H  
HETATM   49  H12 UNL     1      -4.186   1.803  -2.058  1.00  0.00           H  
HETATM   50  H13 UNL     1      -4.443   0.729  -3.423  1.00  0.00           H  
HETATM   51  H14 UNL     1      -2.630   1.678  -4.443  1.00  0.00           H  
HETATM   52  H15 UNL     1      -1.981   2.647  -3.107  1.00  0.00           H  
HETATM   53  H16 UNL     1      -0.985   1.432  -3.952  1.00  0.00           H  
HETATM   54  H17 UNL     1      -2.709  -0.723  -4.006  1.00  0.00           H  
HETATM   55  H18 UNL     1      -2.085   1.566  -0.674  1.00  0.00           H  
HETATM   56  H19 UNL     1       0.163   0.846  -2.362  1.00  0.00           H  
HETATM   57  H20 UNL     1       0.353   2.937  -1.040  1.00  0.00           H  
HETATM   58  H21 UNL     1      -0.837   1.474   1.132  1.00  0.00           H  
HETATM   59  H22 UNL     1      -0.568   3.721   1.083  1.00  0.00           H  
HETATM   60  H23 UNL     1       0.708   1.111   3.540  1.00  0.00           H  
HETATM   61  H24 UNL     1       0.054  -0.293   2.692  1.00  0.00           H  
HETATM   62  H25 UNL     1       1.764  -0.228   3.174  1.00  0.00           H  
HETATM   63  H26 UNL     1       3.187   4.082  -0.827  1.00  0.00           H  
HETATM   64  H27 UNL     1       1.794   4.181   0.243  1.00  0.00           H  
HETATM   65  H28 UNL     1       3.386   4.322   0.924  1.00  0.00           H  
HETATM   66  H29 UNL     1       4.742   2.154  -0.791  1.00  0.00           H  
HETATM   67  H30 UNL     1       4.984   2.631   0.882  1.00  0.00           H  
HETATM   68  H31 UNL     1       5.961   0.485   0.398  1.00  0.00           H  
HETATM   69  H32 UNL     1       4.788   0.399   1.696  1.00  0.00           H  
HETATM   70  H33 UNL     1       4.036  -0.270  -1.204  1.00  0.00           H  
HETATM   71  H34 UNL     1       5.220  -2.107   0.934  1.00  0.00           H  
HETATM   72  H35 UNL     1       5.542  -1.966  -2.128  1.00  0.00           H  
HETATM   73  H36 UNL     1       6.364  -3.086  -1.043  1.00  0.00           H  
HETATM   74  H37 UNL     1       6.735  -1.357  -0.964  1.00  0.00           H  
HETATM   75  H38 UNL     1       2.908  -0.998   1.554  1.00  0.00           H  
HETATM   76  H39 UNL     1       0.892  -1.051  -1.470  1.00  0.00           H  
HETATM   77  H40 UNL     1       2.392   1.333  -1.580  1.00  0.00           H  
CONECT    1    2   38   39   40
CONECT    2    3    3   36
CONECT    3    4   16
CONECT    4    5   10   41
CONECT    5    6
CONECT    6    7    7    8
CONECT    8    9   10   42
CONECT    9   43   44   45
CONECT   10   11   46
CONECT   11   12   47   48
CONECT   12   13   49   50
CONECT   13   14   15   16
CONECT   14   51   52   53
CONECT   15   54
CONECT   16   17   55
CONECT   17   18   36   56
CONECT   18   19   37   57
CONECT   19   20   21   58
CONECT   20   59
CONECT   21   22   23   35
CONECT   22   60   61   62
CONECT   23   24
CONECT   24   25   26   37
CONECT   25   63   64   65
CONECT   26   27   66   67
CONECT   27   28   68   69
CONECT   28   29   34   70
CONECT   29   30   31   71
CONECT   30   72   73   74
CONECT   31   32   32   33
CONECT   33   34
CONECT   34   35   75
CONECT   35   36   37
CONECT   36   76
CONECT   37   77
END

HMDB0036414
     RDKit          3D
Anabsin
 77 84  0  0  0  0  0  0  0  0999 V2000
   -0.4355   -2.4265    0.6987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6610   -1.1422   -0.0291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8406   -0.5458   -0.2927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1678   -1.0436    0.1819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1915   -1.1700    1.6145 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4891   -1.0849    2.0488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8452   -1.2731    3.2012 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3833   -0.7450    0.8793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4815    0.2312    1.2649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3657   -0.1545   -0.0943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7855   -0.1950   -1.5563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9935    0.7843   -2.4217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4629    0.5771   -2.5549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9820    1.6495   -3.5580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2362   -0.6994   -3.1567 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7020    0.6768   -1.1899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1632    0.8063   -1.3188 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5103    1.9680   -0.5613 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1395    1.9189    0.9376 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1089    3.1976    1.5441 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2763    1.0270    1.4618 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9284    0.3551    2.7768 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4364    1.8935    1.6716 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9151    2.2688    0.3636 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    3.7909    0.1589 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4184    1.9430    0.2371 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8869    0.5451    0.6135 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1495   -0.5417   -0.1461 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8343   -1.9059   -0.0725 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9298   -2.0831   -1.1102 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6680   -2.8266   -0.3170 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7280   -3.9910   -0.6788 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5058   -2.1584   -0.0480 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7985   -0.8473    0.4752 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6577    0.1604    0.2056 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4889   -0.4257   -0.6621 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9984    1.4662   -0.5668 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0184   -3.1613    0.0258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3597   -2.8719    1.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2310   -2.2842    1.5528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3268   -2.0475   -0.2376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8121   -1.6780    0.4947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0709    1.1368    1.7251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1609   -0.2229    1.9944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0724    0.5271    0.3929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1590    0.8805    0.2144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7030   -1.2098   -1.9639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8442    0.0803   -1.6372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1861    1.8027   -2.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4432    0.7289   -3.4231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6295    1.6779   -4.4431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9811    2.6474   -3.1075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9852    1.4318   -3.9523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7086   -0.7232   -4.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0846    1.5663   -0.6740 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1634    0.8457   -2.3623 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3528    2.9372   -1.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8370    1.4740    1.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5681    3.7213    1.0827 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7080    1.1113    3.5396 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0538   -0.2930    2.6919 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7639   -0.2278    3.1740 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1873    4.0819   -0.8267 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7939    4.1810    0.2434 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3859    4.3224    0.9240 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7417    2.1543   -0.7913 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9837    2.6306    0.8816 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9607    0.4855    0.3979 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7881    0.3990    1.6964 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0358   -0.2702   -1.2043 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2195   -2.1073    0.9342 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5418   -1.9658   -2.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3645   -3.0863   -1.0432 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7348   -1.3567   -0.9642 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9078   -0.9979    1.5542 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8922   -1.0507   -1.4705 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3920    1.3333   -1.5798 H   0  0  0  0  0  0  0  0  0  0  0  0
 23 21  1  0
 23 24  1  0
 33 34  1  0
 33 31  1  0
 20 19  1  0
 20 59  1  0
 15 13  1  0
 15 54  1  0
  5  4  1  0
  5  6  1  0
 32 31  2  0
  7  6  2  0
 35 37  1  0
 35 21  1  0
 35 36  1  0
 35 34  1  0
 37 18  1  0
 37 24  1  0
 37 77  1  0
 18 17  1  0
 18 19  1  0
 18 57  1  0
 21 19  1  0
 21 22  1  0
 36 17  1  0
 36  2  1  0
 36 76  1  0
 17 16  1  0
 17 56  1  0
 19 58  1  0
 24 26  1  0
 24 25  1  0
 34 28  1  0
 34 75  1  0
 16  3  1  0
 16 13  1  0
 16 55  1  0
  2  3  2  0
  2  1  1  0
 28 27  1  0
 28 29  1  0
 28 70  1  0
 26 27  1  0
 26 66  1  0
 26 67  1  0
  3  4  1  0
 22 60  1  0
 22 61  1  0
 22 62  1  0
 27 68  1  0
 27 69  1  0
 25 63  1  0
 25 64  1  0
 25 65  1  0
 13 12  1  0
 13 14  1  0
 29 31  1  0
 29 30  1  0
 29 71  1  0
  4 10  1  0
  4 41  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
 12 11  1  0
 12 49  1  0
 12 50  1  0
 10 11  1  0
 10  8  1  0
 10 46  1  0
 11 47  1  0
 11 48  1  0
 14 51  1  0
 14 52  1  0
 14 53  1  0
 30 72  1  0
 30 73  1  0
 30 74  1  0
  8  6  1  0
  8  9  1  0
  8 42  1  0
  9 43  1  0
  9 44  1  0
  9 45  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₀H₄₀O₇

Average Molecular Weight

512.6344

Monoisotopic Molecular Weight

512.277403634

IUPAC Name

(2R,5S,8S,9S,12S,13R,14R,15S,16R,17S,19R,22S,23S,26S,27R)-12,16-dihydroxy-3,8,12,17,19,23-hexamethyl-6,18,25-trioxaoctacyclo[13.11.1.0¹,¹⁷.0²,¹⁴.0⁴,¹³.0⁵,⁹.0¹⁹,²⁷.0²²,²⁶]heptacos-3-ene-7,24-dione

Traditional Name

CAS Registry Number

72542-39-3

SMILES

[H][C@]12[C@@H](O)[C@@]3(C)O[C@]4(C)CC[C@H]5[C@H](C)C(=O)O[C@@H]5C3([C@@]3([H])C(C)=C5[C@H]6OC(=O)[C@@H](C)[C@@H]6CC[C@](C)(O)[C@]5([H])[C@@]13[H])[C@@]24[H]

InChI Identifier

InChI=1S/C30H40O7/c1-11-14-7-9-27(4,34)20-16(21(14)35-25(11)32)13(3)19-17(20)18-22-28(5)10-8-15-12(2)26(33)36-24(15)30(19,22)29(6,37-28)23(18)31/h11-12,14-15,17-24,31,34H,7-10H2,1-6H3/t11-,12-,14-,15-,17-,18-,19-,20-,21-,22-,23+,24-,27-,28-,29+,30?/m0/s1

InChI Key

OVZIMEDUADJHPN-ADWZNWIFSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sesterterpenoids. These are terpenes composed of five consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesterterpenoids

Direct Parent

Sesterterpenoids

Alternative Parents

Not Available

Substituents

Not Available

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0036414)
Membrane (HMDB: HMDB0036414)

Herbs and Spices (FooDB: FOOD00866)

Beverage

Alcoholic beverage

Alcoholic beverages (FooDB: FOOD00854)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	276 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.056 g/L	ALOGPS
logP	2.88	ALOGPS
logP	1.72	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	13.7	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	102.29 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	132.51 m³·mol⁻¹	ChemAxon
Polarizability	41.09 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	253.795	30932474
DeepCCS	[M+Na]+	227.569	30932474
AllCCS	[M+H]+	216.6	32859911
AllCCS	[M+H-H2O]+	215.2	32859911
AllCCS	[M+NH4]+	218.0	32859911
AllCCS	[M+Na]+	218.3	32859911
AllCCS	[M-H]-	216.9	32859911
AllCCS	[M+Na-2H]-	218.5	32859911
AllCCS	[M+HCOO]-	220.4	32859911

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Anabsin,1TMS,isomer #1	CC1=C2[C@H]3OC(=O)[C@@H](C)[C@@H]3CC[C@](C)(O)[C@@H]2[C@H]2[C@@H]3[C@@H](O[Si](C)(C)C)[C@@]4(C)O[C@]5(C)CC[C@H]6[C@H](C)C(=O)O[C@@H]6C4([C@@H]12)[C@@H]35	3643.0	Semi standard non polar	33892256
Anabsin,1TMS,isomer #2	CC1=C2[C@H]3OC(=O)[C@@H](C)[C@@H]3CC[C@](C)(O[Si](C)(C)C)[C@@H]2[C@H]2[C@@H]3[C@@H](O)[C@@]4(C)O[C@]5(C)CC[C@H]6[C@H](C)C(=O)O[C@@H]6C4([C@@H]12)[C@@H]35	3681.1	Semi standard non polar	33892256
Anabsin,2TMS,isomer #1	CC1=C2[C@H]3OC(=O)[C@@H](C)[C@@H]3CC[C@](C)(O[Si](C)(C)C)[C@@H]2[C@H]2[C@@H]3[C@@H](O[Si](C)(C)C)[C@@]4(C)O[C@]5(C)CC[C@H]6[C@H](C)C(=O)O[C@@H]6C4([C@@H]12)[C@@H]35	3650.5	Semi standard non polar	33892256
Anabsin,1TBDMS,isomer #1	CC1=C2[C@H]3OC(=O)[C@@H](C)[C@@H]3CC[C@](C)(O)[C@@H]2[C@H]2[C@@H]3[C@@H](O[Si](C)(C)C(C)(C)C)[C@@]4(C)O[C@]5(C)CC[C@H]6[C@H](C)C(=O)O[C@@H]6C4([C@@H]12)[C@@H]35	3868.8	Semi standard non polar	33892256
Anabsin,1TBDMS,isomer #2	CC1=C2[C@H]3OC(=O)[C@@H](C)[C@@H]3CC[C@](C)(O[Si](C)(C)C(C)(C)C)[C@@H]2[C@H]2[C@@H]3[C@@H](O)[C@@]4(C)O[C@]5(C)CC[C@H]6[C@H](C)C(=O)O[C@@H]6C4([C@@H]12)[C@@H]35	3899.1	Semi standard non polar	33892256
Anabsin,2TBDMS,isomer #1	CC1=C2[C@H]3OC(=O)[C@@H](C)[C@@H]3CC[C@](C)(O[Si](C)(C)C(C)(C)C)[C@@H]2[C@H]2[C@@H]3[C@@H](O[Si](C)(C)C(C)(C)C)[C@@]4(C)O[C@]5(C)CC[C@H]6[C@H](C)C(=O)O[C@@H]6C4([C@@H]12)[C@@H]35	4106.2	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Anabsin GC-MS (Non-derivatized) - 70eV, Positive	splash10-014j-0013900000-7ffa92660086a215a341	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Anabsin GC-MS (2 TMS) - 70eV, Positive	splash10-01oy-1001079000-172ba852ee025ebc8d4a	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Anabsin GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Anabsin GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Anabsin GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Anabsin GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Anabsin GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Anabsin GC-MS ("Anabsin,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Anabsin 10V, Positive-QTOF	splash10-01ot-0000930000-4581653e04cd8ab94213	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Anabsin 20V, Positive-QTOF	splash10-00tk-0000900000-758c6b49482a2731fe3d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Anabsin 40V, Positive-QTOF	splash10-0gb9-2032900000-8a09e5eb96eab9ceb3f8	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Anabsin 10V, Negative-QTOF	splash10-03xr-0000890000-d75e001acd1d21e09026	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Anabsin 20V, Negative-QTOF	splash10-02tc-0000920000-812e843c652a6cfbf480	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Anabsin 40V, Negative-QTOF	splash10-0h91-3001900000-fb1dc022cff29494b3e7	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Anabsin 10V, Negative-QTOF	splash10-03di-0000090000-c70f3135f614c244e1c7	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Anabsin 20V, Negative-QTOF	splash10-03di-0000090000-0f464e2af1d28348dfd2	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Anabsin 40V, Negative-QTOF	splash10-08fu-2000930000-ccdf9ff1c73be2a84264	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Anabsin 10V, Positive-QTOF	splash10-03di-0000190000-cd6f0688015ce67ab60e	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Anabsin 20V, Positive-QTOF	splash10-03dj-0000950000-51c2eac3a17325f2243d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Anabsin 40V, Positive-QTOF	splash10-03di-1111950000-f7f62c21c42aadbd3cae	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB015296

KNApSAcK ID

C00020968

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Anabsin (HMDB0036414)

MOL for HMDB0036414 (Anabsin)

3D MOL for HMDB0036414 (Anabsin)

3D SDF for HMDB0036414 (Anabsin)

3D-SDF for HMDB0036414 (Anabsin)

PDB for HMDB0036414 (Anabsin)

3D PDB for HMDB0036414 (Anabsin)

SMILES for HMDB0036414 (Anabsin)

INCHI for HMDB0036414 (Anabsin)

Structure for HMDB0036414 (Anabsin)

3D Structure for HMDB0036414 (Anabsin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

GC-MS Spectra

MS/MS Spectra